FMO DATABASE

FMODB ID: P3QVL

Calculation Name: 1L2Y-A-MD4-36900ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-03-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	BaseStructure_original
Restraint	BaseStructure_original
Protonation	BaseStructure_original
Complement	BaseStructure_original
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	20
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-54313.854713
FMO2-HF: Nuclear repulsion	46874.907244
FMO2-HF: Total energy	-7438.947469
FMO2-MP2: Total energy	-7461.292337

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)

Summations of interaction energy for fragment #1(:1:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
16.743	22.537	6.439	-4.328	-7.906	0.012

Interaction energy analysis for fragmet #1(:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.937

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	3	TYR	0	0.077	0.053	3.206	3.007	5.680	0.100	-1.233	-1.540	0.001
4	4	ILE	0	0.018	-0.003	2.090	-8.493	-6.597	6.305	-2.727	-5.474	0.012
5	5	GLN	0	-0.083	-0.061	3.019	-0.541	0.543	0.035	-0.356	-0.764	-0.001
6	6	TRP	0	0.064	0.046	5.013	3.519	3.660	-0.001	-0.012	-0.128	0.000
7	7	LEU	0	-0.016	-0.035	6.045	3.250	3.250	0.000	0.000	0.000	0.000
8	8	LYS	1	0.890	0.974	6.828	37.698	37.698	0.000	0.000	0.000	0.000
9	9	ASP	-1	-0.932	-0.971	9.265	-26.030	-26.030	0.000	0.000	0.000	0.000
10	10	GLY	0	0.006	-0.002	11.391	1.850	1.850	0.000	0.000	0.000	0.000
11	11	GLY	0	-0.032	0.020	10.867	0.772	0.772	0.000	0.000	0.000	0.000
12	12	PRO	0	0.011	-0.007	11.412	0.962	0.962	0.000	0.000	0.000	0.000
13	13	SER	0	-0.015	0.016	14.145	1.020	1.020	0.000	0.000	0.000	0.000
14	14	SER	0	-0.051	-0.039	14.326	0.871	0.871	0.000	0.000	0.000	0.000
15	15	GLY	0	0.035	0.014	16.985	0.189	0.189	0.000	0.000	0.000	0.000
16	16	ARG	1	0.893	0.951	12.409	21.196	21.196	0.000	0.000	0.000	0.000
17	17	PRO	0	0.104	0.065	14.352	-0.503	-0.503	0.000	0.000	0.000	0.000
18	18	PRO	0	-0.024	-0.028	10.176	-1.202	-1.202	0.000	0.000	0.000	0.000
19	19	PRO	0	-0.079	-0.052	7.100	0.770	0.770	0.000	0.000	0.000	0.000
20	20	SER	-1	-0.930	-0.944	9.782	-21.592	-21.592	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)